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MMsINC code: MMs03196336

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₄-

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-9-6-10(17)3-5-14(9)23-8-15(20)19-13-7-11(18)2-4-12(13)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1081 kcal/mol

Physical Properties
Molecular Weight: 353.181 g/mol	logS: -5.29059	SlogP: 2.68282	Reactive groups: 0

Topological Properties
Globularity: 0.00535887	Sterimol/B1: 2.3834	Sterimol/B2: 2.38958	Sterimol/B3: 3.03441
Sterimol/B4: 7.46317	Sterimol/L: 17.7004

Surface and Volume Properties
Accessible surface: 571.824	Positive charged surface: 235.324	Negative charged surface: 336.5	Volume: 299.125
Hydrophobic surface: 454.973	Hydrophilic surface: 116.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03196335
PUBCHEM-ZINC05065435